3,6-dihydro-2H-1,2-oxazine hydrochloride

• ChemBase ID: 71607
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: N1OCC=CC1.Cl
• Canonical SMILES: O1NCC=CC1.Cl
• InChI: InChI=1S/C4H7NO.ClH/c1-2-4-6-5-3-1;/h1-2,5H,3-4H2;1H
• InChIKey: AQNFWRXAVLPFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydro-2H-1,2-oxazine hydrochloride
• IUPAC Traditional name: 3,6-dihydro-2H-1,2-oxazine hydrochloride
• Synonyms: 3,6-Dihydro-2H-1,2-oxazine hydrochloride

Database IDs

• PubChem SID: 162103915
• PubChem CID: 12580557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09969118
• LogD (pH = 7.4): 0.21514131
• Log P: 0.21683113
• Molar Refractivity: 35.0081 cm^3
• Polarizability: 9.345625 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT